N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide

C36H31F2NO3 — CID 157461837

IUPACN-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide
SMILESCC(=O)C1(c2cccc(-c3ccc(CN(Cc4ccc(C(F)F)o4)C(=O)c4c(C)ccc5ccccc45)cc3)c2)CC1
InChIInChI=1S/C36H31F2NO3/c1-23-10-13-27-6-3-4-9-31(27)33(23)35(41)39(22-30-16-17-32(42-30)34(37)38)21-25-11-14-26(15-12-25)28-7-5-8-29(20-28)36(18-19-36)24(2)40/h3-17,20,34H,18-19,21-22H2,1-2H3
InChIKeyJKQACPCEJJTNAX-UHFFFAOYSA-N
MW563.64 g/mol
LogP8.81
Rot. Bonds9

About N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide

N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide (PubChem CID 157461837) has the molecular formula C36H31F2NO3 and a molecular weight of 563.64 g/mol. Its IUPAC name is N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide
PubChem CID157461837
Molecular FormulaC36H31F2NO3
Molecular Weight563.64 g/mol
Exact Mass563.23
IUPAC NameN-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide
SMILESCC(=O)C1(c2cccc(-c3ccc(CN(Cc4ccc(C(F)F)o4)C(=O)c4c(C)ccc5ccccc45)cc3)c2)CC1
InChIInChI=1S/C36H31F2NO3/c1-23-10-13-27-6-3-4-9-31(27)33(23)35(41)39(22-30-16-17-32(42-30)34(37)38)21-25-11-14-26(15-12-25)28-7-5-8-29(20-28)36(18-19-36)24(2)40/h3-17,20,34H,18-19,21-22H2,1-2H3
InChIKeyJKQACPCEJJTNAX-UHFFFAOYSA-N
XLogP8.81
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide?
The IUPAC name of N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide (CID 157461837) is N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide?
The canonical SMILES for N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide is CC(=O)C1(c2cccc(-c3ccc(CN(Cc4ccc(C(F)F)o4)C(=O)c4c(C)ccc5ccccc45)cc3)c2)CC1.
What is the InChIKey of N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide?
The InChIKey is JKQACPCEJJTNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F2NO3/c1-23-10-13-27-6-3-4-9-31(27)33(23)35(41)39(22-30-16-17-32(42-30)34(37)38)21-25-11-14-26(15-12-25)28-7-5-8-29(20-28)36(18-19-36)24(2)40/h3-17,20,34H,18-19,21-22H2,1-2H3.
What are the key properties of N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide?
N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide has a molecular weight of 563.64 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1-acetylcyclopropyl)phenyl]phenyl]methyl]-N-[[5-(difluoromethyl)furan-2-yl]methyl]-2-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 157461837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).